1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one

C9H14F2N2O — CID 130815525

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H14F2N2O/c1-9(10,11)8(14)13-4-6-2-12-3-7(6)5-13/h6-7,12H,2-5H2,1H3/t6-,7+
InChIKeyLXPKAAMGUSUMBB-KNVOCYPGSA-N
MW204.22 g/mol
LogP0.32
Rot. Bonds1

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one (PubChem CID 130815525) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one
PubChem CID130815525
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H14F2N2O/c1-9(10,11)8(14)13-4-6-2-12-3-7(6)5-13/h6-7,12H,2-5H2,1H3/t6-,7+
InChIKeyLXPKAAMGUSUMBB-KNVOCYPGSA-N
XLogP0.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one with MolForge

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Related Compounds

tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one
CID 66211596
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 120659330
2,2-difluoro-1-piperazin-1-ylpropan-1-one
CID 116840399
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one
CID 120656354
methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134346989
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112603485
1-(3-amino-4-methylpyrrolidin-1-yl)-2,2-difluoropropan-1-one
CID 130934837
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid
CID 126796324
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one
CID 120658206
2,2-difluoro-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 130667579

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one (CID 130815525) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one is CC(F)(F)C(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one?
The InChIKey is LXPKAAMGUSUMBB-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-9(10,11)8(14)13-4-6-2-12-3-7(6)5-13/h6-7,12H,2-5H2,1H3/t6-,7+.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one has a molecular weight of 204.22 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one is sourced from PubChem (CID 130815525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).